N-[[2-[2-fluoro-5-(2-hydroxyprop-2-enyl)phenyl]-5-(trifluoromethyl)phenyl]methyl]-N-(2,2,2-trifluoroethyl)acetamide

C21H18F7NO2 — CID 88956943

IUPACN-[[2-[2-fluoro-5-(2-hydroxyprop-2-enyl)phenyl]-5-(trifluoromethyl)phenyl]methyl]-N-(2,2,2-trifluoroethyl)acetamide
SMILESC=C(O)Cc1ccc(F)c(-c2ccc(C(F)(F)F)cc2CN(CC(F)(F)F)C(C)=O)c1
InChIInChI=1S/C21H18F7NO2/c1-12(30)7-14-3-6-19(22)18(8-14)17-5-4-16(21(26,27)28)9-15(17)10-29(13(2)31)11-20(23,24)25/h3-6,8-9,30H,1,7,10-11H2,2H3
InChIKeyYCYCCUCTWFENFS-UHFFFAOYSA-N
MW449.37 g/mol
LogP6.04
Rot. Bonds6

About N-[[2-[2-fluoro-5-(2-hydroxyprop-2-enyl)phenyl]-5-(trifluoromethyl)phenyl]methyl]-N-(2,2,2-trifluoroethyl)acetamide

N-[[2-[2-fluoro-5-(2-hydroxyprop-2-enyl)phenyl]-5-(trifluoromethyl)phenyl]methyl]-N-(2,2,2-trifluoroethyl)acetamide (PubChem CID 88956943) has the molecular formula C21H18F7NO2 and a molecular weight of 449.37 g/mol. Its IUPAC name is N-[[2-[2-fluoro-5-(2-hydroxyprop-2-enyl)phenyl]-5-(trifluoromethyl)phenyl]methyl]-N-(2,2,2-trifluoroethyl)acetamide.

Molecular Properties

Compound NameN-[[2-[2-fluoro-5-(2-hydroxyprop-2-enyl)phenyl]-5-(trifluoromethyl)phenyl]methyl]-N-(2,2,2-trifluoroethyl)acetamide
PubChem CID88956943
Molecular FormulaC21H18F7NO2
Molecular Weight449.37 g/mol
Exact Mass449.12
IUPAC NameN-[[2-[2-fluoro-5-(2-hydroxyprop-2-enyl)phenyl]-5-(trifluoromethyl)phenyl]methyl]-N-(2,2,2-trifluoroethyl)acetamide
SMILESC=C(O)Cc1ccc(F)c(-c2ccc(C(F)(F)F)cc2CN(CC(F)(F)F)C(C)=O)c1
InChIInChI=1S/C21H18F7NO2/c1-12(30)7-14-3-6-19(22)18(8-14)17-5-4-16(21(26,27)28)9-15(17)10-29(13(2)31)11-20(23,24)25/h3-6,8-9,30H,1,7,10-11H2,2H3
InChIKeyYCYCCUCTWFENFS-UHFFFAOYSA-N
XLogP6.04
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.37
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[2-[2-fluoro-5-(2-hydroxyprop-2-enyl)phenyl]-5-(trifluoromethyl)phenyl]methyl]-N-(2,2,2-trifluoroethyl)acetamide?
The IUPAC name of N-[[2-[2-fluoro-5-(2-hydroxyprop-2-enyl)phenyl]-5-(trifluoromethyl)phenyl]methyl]-N-(2,2,2-trifluoroethyl)acetamide (CID 88956943) is N-[[2-[2-fluoro-5-(2-hydroxyprop-2-enyl)phenyl]-5-(trifluoromethyl)phenyl]methyl]-N-(2,2,2-trifluoroethyl)acetamide.
What is the SMILES notation for N-[[2-[2-fluoro-5-(2-hydroxyprop-2-enyl)phenyl]-5-(trifluoromethyl)phenyl]methyl]-N-(2,2,2-trifluoroethyl)acetamide?
The canonical SMILES for N-[[2-[2-fluoro-5-(2-hydroxyprop-2-enyl)phenyl]-5-(trifluoromethyl)phenyl]methyl]-N-(2,2,2-trifluoroethyl)acetamide is C=C(O)Cc1ccc(F)c(-c2ccc(C(F)(F)F)cc2CN(CC(F)(F)F)C(C)=O)c1.
What is the InChIKey of N-[[2-[2-fluoro-5-(2-hydroxyprop-2-enyl)phenyl]-5-(trifluoromethyl)phenyl]methyl]-N-(2,2,2-trifluoroethyl)acetamide?
The InChIKey is YCYCCUCTWFENFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F7NO2/c1-12(30)7-14-3-6-19(22)18(8-14)17-5-4-16(21(26,27)28)9-15(17)10-29(13(2)31)11-20(23,24)25/h3-6,8-9,30H,1,7,10-11H2,2H3.
What are the key properties of N-[[2-[2-fluoro-5-(2-hydroxyprop-2-enyl)phenyl]-5-(trifluoromethyl)phenyl]methyl]-N-(2,2,2-trifluoroethyl)acetamide?
N-[[2-[2-fluoro-5-(2-hydroxyprop-2-enyl)phenyl]-5-(trifluoromethyl)phenyl]methyl]-N-(2,2,2-trifluoroethyl)acetamide has a molecular weight of 449.37 g/mol, XLogP of 6.04, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[2-fluoro-5-(2-hydroxyprop-2-enyl)phenyl]-5-(trifluoromethyl)phenyl]methyl]-N-(2,2,2-trifluoroethyl)acetamide is sourced from PubChem (CID 88956943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).